(2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide

C18H20N4O4S — CID 42590169

About (2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 42590169) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is (2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 42590169
• Molecular Formula: C18H20N4O4S
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.12
• IUPAC Name: (2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
• SMILES: COc1cccc(CNC(=O)Cc2csc(NC(=O)[C@@H]3CCC(=O)N3)n2)c1
• InChI: InChI=1S/C18H20N4O4S/c1-26-13-4-2-3-11(7-13)9-19-16(24)8-12-10-27-18(20-12)22-17(25)14-5-6-15(23)21-14/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,19,24)(H,21,23)(H,20,22,25)/t14-/m0/s1
• InChIKey: FWUQKERPFVSVCT-AWEZNQCLSA-N
• XLogP: 1.23
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 42590169) is (2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide is COc1cccc(CNC(=O)Cc2csc(NC(=O)[C@@H]3CCC(=O)N3)n2)c1.

What is the InChIKey of (2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is FWUQKERPFVSVCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-26-13-4-2-3-11(7-13)9-19-16(24)8-12-10-27-18(20-12)22-17(25)14-5-6-15(23)21-14/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,19,24)(H,21,23)(H,20,22,25)/t14-/m0/s1.

What are the key properties of (2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 42590169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).